GENERAL INFO

Title: 000243991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H36N3PS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1609.68255338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8819 -1.4987 4.1631 4.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2649 -153.9543 -167.3324 -2.3786 2.5465 8.7424

JOB |

Energies

Energy Value Units
SCF Done: -1609.68261654 Eh
Zero-point correction 0.526358 Eh
Thermal correction to Energy 0.551367 Eh
Thermal correction to Enthalpy 0.552311 Eh
Thermal correction to Gibbs Free Energy 0.471553 Eh
Sum of electronic and zero-point Energies -1609.156258 Eh
Sum of electronic and thermal Energies -1609.131250 Eh
Sum of electronic and thermal Enthalpies -1609.130305 Eh
Sum of electronic and thermal Free Energies -1609.211064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7746 1.6191 -4.1393 4.5117

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0760 -154.0166 -166.3280 2.0450 -1.8521 8.4561

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